README.md

ECG-RedoxPoly-Cathode

If you use or wish to cite the (electronic) coarse-grained models contained in this repo, please refer to the following publication:

• R. Alessandri, J. J. de Pablo, "Prediction of Electronic Properties of Radical-Containing Polymers at Coarse-Grained Resolutions", Macromolecules, 2023, 6, 3574−3584 (ACS website; open-access from the arXiv).

Atomistic model

• The PTMA AA model can be found in the library of Polyply.

Coarse-grained models

1. The PTMA CGM3 IBI model can be found in the library of Polyply.

   • PTMA_CGM3_IBI/example_run: contains an example run of the CGM3 IBI model, including the IBI-derived nonbonded potentials

2. The PTMA CGM3 Martini 3 model can be found in the library of Polyply.

3. The PTMA GBNO2 IBI model can be found in the library of Polyply.

   • PTMA_GBNO2_IBI/example_run: contains an example run of the CGM3 IBI model, including the IBI-derived nonbonded potentials

Abbreviations

A quick reference to the abbreviations used in this README. Note that they are all explained in the publication:
PTMA = poly(TEMPO methyacrylate)
CGM3 = coarse-grained Martini 3
GBNO2 = graph-based mapping no. 2 with explicit nitroxide degrees of freedom
IBI = iterative Boltzmann inversion